Embedded atom potential for Sm-Co compounds obtained by force-matching

AN Sobolev and OA Golovnia and AG Popov, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 490, 165468 (2019).

DOI: 10.1016/j.jmmm.2019.165468

We present the results of ab initio simulations of the series of intermetallic Sm-Co compounds. We show that the "open core" approach allows calculating intrinsic properties of Sm-Co compounds with sufficient accuracy for all structures of the series. The calculated magnetic moments, both total and on the cobalt atom, as well as the elastic constants agree with the available experimental data. Using the data, we recover embedded atom potential for Sm-Co alloys, which is suitable for studying the interface of coherent SmCo5 and Sm2Co17 phases.

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